MMsINC Database Search


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MMsINC code: MMs02748847

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₅S₂

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)C

InChI:

InChI=1/C15H15Cl2N3O5S2/c1-20(27(24,25)14-8-10(16)2-7-13(14)17)9-15(21)19-11-3-5-12(6-4-11)26(18,22)23/h2-8H,9H2,1H3,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1638 kcal/mol

Physical Properties
Molecular Weight: 452.339 g/mol	logS: -4.99006	SlogP: 1.9	Reactive groups: 0

Topological Properties
Globularity: 0.057391	Sterimol/B1: 1.969	Sterimol/B2: 4.12369	Sterimol/B3: 4.19906
Sterimol/B4: 8.22426	Sterimol/L: 19.0319

Surface and Volume Properties
Accessible surface: 634.603	Positive charged surface: 287.665	Negative charged surface: 346.938	Volume: 347.125
Hydrophobic surface: 415.284	Hydrophilic surface: 219.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02748848
PUBCHEM-ZINC00982717